Improving results by improving densities: Density-corrected density functional theory
Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …
materials, because they usually provide useful accuracy at much lower computational cost …
Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationalized design to top-emission CP-OLED applications
While the development of chiral molecules displaying circularly polarized luminescence
(CPL) has received considerable attention, the corresponding CPL intensity, glum, hardly …
(CPL) has received considerable attention, the corresponding CPL intensity, glum, hardly …
An infrequent longer carbon-chain four-oxime naphthyl-bis (salamo)-like fluorescence probe for efficient and selective sensing of Al3+ ions
HY Niu, Y Gao, XX Li, WK Dong - Journal of Molecular Structure, 2024 - Elsevier
A fluorescent chemical sensor SA for rapid detection of Al 3+ ions based on an infrequent
longer carbon-chain four-oxime naphthyl-bis (salamo)-like compound was established, and …
longer carbon-chain four-oxime naphthyl-bis (salamo)-like compound was established, and …
Molecular-level design for a phosphate-based electrolyte for stable potassium-ion batteries
The safety and cycling stability of potassium-ion batteries are of paramount importance. This
study investigates a class of phosphate electrolytes with different alkyl chains to understand …
study investigates a class of phosphate electrolytes with different alkyl chains to understand …
Copper-catalyzed glutathione oxidation is accelerated by the anticancer thiosemicarbazone Dp44mT and further boosted at lower pH
E Falcone, AG Ritacca, S Hager… - Journal of the …, 2022 - ACS Publications
Glutathione (GSH) is the most abundant thiol in mammalian cells and plays a crucial role in
maintaining redox cellular homeostasis. The thiols of two GSH molecules can be oxidized to …
maintaining redox cellular homeostasis. The thiols of two GSH molecules can be oxidized to …
Quantifying density errors in DFT
We argue that any general mathematical measure of density error, no matter how
reasonable, is too arbitrary to be of universal use. However, the energy functional itself …
reasonable, is too arbitrary to be of universal use. However, the energy functional itself …
Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical …
In the present study crystalline unsymmetrical diarylidene ketone derivatives BNTP and
BDBC have been prepared by two sequential acid catalyzed aldol condensation reactions in …
BDBC have been prepared by two sequential acid catalyzed aldol condensation reactions in …
Enantioselective de novo construction of 3‑oxindoles via organocatalyzed formal [3+ 2] annulation from simple arylamines
Y Wang, Y Li, H Chen, Y Lan, C Pi, Y Wu… - Nature …, 2024 - nature.com
The de novo construction of enantioenriched 3-hydroxyindolenines and 3-oxindoles from
easily available starting materials has been highly desired. Herein, an enantioselectively …
easily available starting materials has been highly desired. Herein, an enantioselectively …
Statistical phase estimation and error mitigation on a superconducting quantum processor
Quantum phase estimation (QPE) is a key quantum algorithm, which has been widely
studied as a method to perform chemistry and solid-state calculations on future fault-tolerant …
studied as a method to perform chemistry and solid-state calculations on future fault-tolerant …
Ozonolysis can produce long-lived greenhouse gases from commercial refrigerants
Hydrofluoroolefins are being adopted as sustainable alternatives to long-lived fluorine-and
chlorine-containing gases and are finding current or potential mass-market applications as …
chlorine-containing gases and are finding current or potential mass-market applications as …